N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide

C25H24N6O2 — CID 90225849

IUPACN-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NCC1CCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H24N6O2/c1-17(13-26)25(32)28-14-18-11-12-31(15-18)24-22(23(27)29-16-30-24)19-7-9-21(10-8-19)33-20-5-3-2-4-6-20/h2-10,16,18H,1,11-12,14-15H2,(H,28,32)(H2,27,29,30)
InChIKeyJLZKOZUNYWFMFY-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.54
Rot. Bonds7

About N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide

N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide (PubChem CID 90225849) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound NameN-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
PubChem CID90225849
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide
SMILESC=C(C#N)C(=O)NCC1CCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H24N6O2/c1-17(13-26)25(32)28-14-18-11-12-31(15-18)24-22(23(27)29-16-30-24)19-7-9-21(10-8-19)33-20-5-3-2-4-6-20/h2-10,16,18H,1,11-12,14-15H2,(H,28,32)(H2,27,29,30)
InChIKeyJLZKOZUNYWFMFY-UHFFFAOYSA-N
XLogP3.54
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
CID 90225976
N-[4-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]butyl]-2-cyanoprop-2-enamide
CID 90225748
N-[(1R,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]-2-cyanoprop-2-enamide
CID 90225762
2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225977
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
2-[4-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
5-(4-phenoxyphenyl)-4-N-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 174725088
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 126625220
2-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]sulfonylprop-2-enenitrile;2-[4-[[5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 144646360
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]but-2-en-1-one
CID 71093012
(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
CID 90225778

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide?
The IUPAC name of N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide (CID 90225849) is N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)NCC1CCN(c2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide?
The InChIKey is JLZKOZUNYWFMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-17(13-26)25(32)28-14-18-11-12-31(15-18)24-22(23(27)29-16-30-24)19-7-9-21(10-8-19)33-20-5-3-2-4-6-20/h2-10,16,18H,1,11-12,14-15H2,(H,28,32)(H2,27,29,30).
What are the key properties of N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide?
N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide has a molecular weight of 440.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 90225849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).